2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide

C30H36FN7O4S — CID 135240606

About 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide

2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide (PubChem CID 135240606) has the molecular formula C30H36FN7O4S and a molecular weight of 609.73 g/mol. Its IUPAC name is 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide.

Molecular Properties

• Compound Name: 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
• PubChem CID: 135240606
• Molecular Formula: C30H36FN7O4S
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.25
• IUPAC Name: 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
• SMILES: COCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1C
• InChI: InChI=1S/C30H36FN7O4S/c1-18-14-33-30(35-22-9-7-11-25(26(22)31)43(5,40)41)36-27(18)21-15-32-28-20(21)8-6-10-23(28)34-29(39)24(17-42-4)38-13-12-37(3)16-19(38)2/h6-11,14-15,19,24,32H,12-13,16-17H2,1-5H3,(H,34,39)(H,33,35,36)
• InChIKey: MAZZDWBGKGDHRC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?

The IUPAC name of 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide (CID 135240606) is 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide.

What is the SMILES notation for 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?

The canonical SMILES for 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide is COCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1C.

What is the InChIKey of 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?

The InChIKey is MAZZDWBGKGDHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O4S/c1-18-14-33-30(35-22-9-7-11-25(26(22)31)43(5,40)41)36-27(18)21-15-32-28-20(21)8-6-10-23(28)34-29(39)24(17-42-4)38-13-12-37(3)16-19(38)2/h6-11,14-15,19,24,32H,12-13,16-17H2,1-5H3,(H,34,39)(H,33,35,36).

What are the key properties of 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?

2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide has a molecular weight of 609.73 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylpiperazin-1-yl)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide is sourced from PubChem (CID 135240606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).